N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide

C21H21N3O2 — CID 166416080

IUPACN-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCC3)c3ncccc32)cc1
InChIInChI=1S/C21H21N3O2/c1-3-18(25)23(2)16-9-7-15(8-10-16)20(26)24-14-21(11-5-12-21)19-17(24)6-4-13-22-19/h3-4,6-10,13H,1,5,11-12,14H2,2H3
InChIKeyKXWWDDZPUZBGLV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.31
Rot. Bonds3

About N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide

N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 166416080) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide
PubChem CID166416080
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCC3)c3ncccc32)cc1
InChIInChI=1S/C21H21N3O2/c1-3-18(25)23(2)16-9-7-15(8-10-16)20(26)24-14-21(11-5-12-21)19-17(24)6-4-13-22-19/h3-4,6-10,13H,1,5,11-12,14H2,2H3
InChIKeyKXWWDDZPUZBGLV-UHFFFAOYSA-N
XLogP3.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide (CID 166416080) is N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CC3(CCC3)c3ncccc32)cc1.
What is the InChIKey of N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is KXWWDDZPUZBGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-18(25)23(2)16-9-7-15(8-10-16)20(26)24-14-21(11-5-12-21)19-17(24)6-4-13-22-19/h3-4,6-10,13H,1,5,11-12,14H2,2H3.
What are the key properties of N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide?
N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166416080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).